{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,3]],"date-time":"2026-01-03T20:54:05Z","timestamp":1767473645425,"version":"build-2065373602"},"reference-count":26,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2019,9,28]],"date-time":"2019-09-28T00:00:00Z","timestamp":1569628800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Adsorption of the phosphotriesterase on a polysulfone membrane surface was investigated in this paper through a double-scale computational approach. Surface charges of the enzyme, as well as membrane, were calculated at sub and nanoscale while protein adsorption was simulated at larger scale. Adsorption energies were calculated as a function of the enzyme\u2013surface distance, and for each distance, several protein rotations were tested to find the most stable orientations of the macromolecule. The results of this model were useful in obtaining information about the adhesion of the enzyme and to give indications on the orientations of its binding site. Adsorption energies agreed with the literature data. Furthermore, the binding site of the immobilized phosphotriesterase was less accessible with respect to native enzymes due to the steric hindrance of the polymer surface; thus, a reduction of its efficiency is expected. The proposed methodology made use of fundamental quantities, calculated without resorting to adjustable or empirical parameters, providing basic outputs useful for ascertaining enzymatic catalysis rate.<\/jats:p>","DOI":"10.3390\/computation7040056","type":"journal-article","created":{"date-parts":[[2019,9,30]],"date-time":"2019-09-30T05:58:33Z","timestamp":1569823113000},"page":"56","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":27,"title":["Enzyme Immobilization on Polymer Membranes: A Quantum and Molecular Mechanics Study"],"prefix":"10.3390","volume":"7","author":[{"given":"Francesco","family":"Petrosino","sequence":"first","affiliation":[{"name":"Laboratory of Transport Phenomena and Biotechnology, Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Ponte P. Bucci, Arcavacata, 87036 Rende (CS), Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8497-7470","authenticated-orcid":false,"given":"Stefano","family":"Curcio","sequence":"additional","affiliation":[{"name":"Laboratory of Transport Phenomena and Biotechnology, Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Ponte P. Bucci, Arcavacata, 87036 Rende (CS), Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1752-4682","authenticated-orcid":false,"given":"Sudip","family":"Chakraborty","sequence":"additional","affiliation":[{"name":"Laboratory of Transport Phenomena and Biotechnology, Department of Computer Engineering, Modeling, Electronics and Systems (D.I.M.E.S.), University of Calabria, Ponte P. Bucci, Arcavacata, 87036 Rende (CS), Italy"}]},{"given":"Giorgio","family":"De Luca","sequence":"additional","affiliation":[{"name":"Institute on Membrane Technology, ITM-CNR, Ponte P. 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